Crystallography Open Database

Information card for entry 1570529

Preview

Coordinates	1570529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 S3 Si
Calculated formula	C19 H16 S3 Si
SMILES	s1c([Si](C)(C)C)cc2c1sc1sc3c(c21)c1c(cc3)cccc1
Title of publication	Thia[<i>n</i>]helicenes with long persistent phosphorescence.
Authors of publication	Sun, Zhen; Xu, Wan; Qiu, Shuai; Ma, Zhiying; Li, Chunli; Zhang, Sheng; Wang, Hua
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	3
Pages of publication	1077 - 1087
a	12.8509 ± 0.0002 Å
b	12.404 ± 0.0002 Å
c	21.802 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3475.29 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289434 (current)	2024-02-04	cif/ Updating files of 1570529, 1570530, 1570531, 1570532 Original log message: Adding full bibliography for 1570529--1570532.cif.	1570529.cif
288200	2023-12-09	cif/ Adding structures of 1570529, 1570530, 1570531, 1570532 via cif-deposit CGI script.	1570529.cif